1-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 833619
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1c(nccc1c1ncccc1)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C15H17N5O/c21-14-5-3-10-20(14)11-9-18-15-17-8-6-13(19-15)12-4-1-2-7-16-12/h1-2,4,6-8H,3,5,9-11H2,(H,17,18,19)
• InChIKey: HKAUEVBHYBQELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.32
• LOG S: -1.74
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 80.283 cm^3
• Polarizability: 31.26479 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.004505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87277305
• LogD (pH = 7.4): 0.8750657
• Log P: 0.875095